USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 492 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 SER OG : rot -170:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0153 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.9!) USER MOD Single : A 32 THR OG1 : rot -57:sc= -1.08 USER MOD Single : A 36 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.6!) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -147:sc= -0.983 (180deg=-2.72!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 47 THR OG1 : rot -75:sc= 0.14 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0.793 (180deg=0.735) USER MOD Single : A 49 MET CE :methyl 167:sc= -0.0322 (180deg=-0.265) USER MOD Single : A 50 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0522) USER MOD Single : A 51 LYS NZ :NH3+ 171:sc=-0.00246 (180deg=-0.0819) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 68 HIS : no HD1:sc= -0.772 X(o=-0.77,f=-0.45) USER MOD Single : A 70 GLN : amide:sc= -0.556 K(o=-0.56,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.032 8.000 7.616 1.00 14.23 N ATOM 209 CA CYS A 13 -2.882 6.557 7.812 1.00 61.32 C ATOM 210 C CYS A 13 -4.176 6.035 8.440 1.00 71.40 C ATOM 211 O CYS A 13 -4.491 6.369 9.594 1.00 55.14 O ATOM 212 CB CYS A 13 -1.654 6.255 8.701 1.00 30.12 C ATOM 213 SG CYS A 13 -1.253 4.481 8.900 1.00 75.53 S ATOM 0 HA CYS A 13 -2.710 6.055 6.860 1.00 61.32 H new ATOM 0 HB2 CYS A 13 -0.786 6.762 8.279 1.00 30.12 H new ATOM 0 HB3 CYS A 13 -1.825 6.685 9.688 1.00 30.12 H new ATOM 218 N SER A 14 -4.948 5.269 7.650 1.00 1.22 N ATOM 219 CA SER A 14 -6.232 4.692 8.074 1.00 11.10 C ATOM 220 C SER A 14 -5.992 3.403 8.891 1.00 5.33 C ATOM 221 O SER A 14 -6.183 2.289 8.389 1.00 60.55 O ATOM 222 CB SER A 14 -7.124 4.429 6.830 1.00 2.51 C ATOM 223 OG SER A 14 -7.320 5.620 6.074 1.00 2.02 O ATOM 0 H SER A 14 -4.694 5.032 6.691 1.00 1.22 H new ATOM 0 HA SER A 14 -6.756 5.397 8.720 1.00 11.10 H new ATOM 0 HB2 SER A 14 -6.660 3.669 6.201 1.00 2.51 H new ATOM 0 HB3 SER A 14 -8.089 4.035 7.148 1.00 2.51 H new ATOM 0 HG SER A 14 -8.006 5.465 5.392 1.00 2.02 H new ATOM 229 N GLY A 15 -5.518 3.587 10.138 1.00 15.11 N ATOM 230 CA GLY A 15 -5.223 2.483 11.052 1.00 0.02 C ATOM 231 C GLY A 15 -4.153 1.530 10.519 1.00 71.21 C ATOM 232 O GLY A 15 -3.179 1.973 9.905 1.00 35.51 O ATOM 0 H GLY A 15 -5.331 4.508 10.534 1.00 15.11 H new ATOM 0 HA2 GLY A 15 -4.894 2.890 12.009 1.00 0.02 H new ATOM 0 HA3 GLY A 15 -6.138 1.922 11.241 1.00 0.02 H new ATOM 236 N VAL A 16 -4.329 0.221 10.781 1.00 3.40 N ATOM 237 CA VAL A 16 -3.491 -0.856 10.199 1.00 44.01 C ATOM 238 C VAL A 16 -4.394 -2.032 9.779 1.00 23.35 C ATOM 239 O VAL A 16 -5.485 -2.223 10.346 1.00 44.44 O ATOM 240 CB VAL A 16 -2.365 -1.365 11.190 1.00 33.33 C ATOM 241 CG1 VAL A 16 -1.336 -0.252 11.521 1.00 13.53 C ATOM 242 CG2 VAL A 16 -2.963 -1.964 12.487 1.00 45.35 C ATOM 0 H VAL A 16 -5.058 -0.125 11.404 1.00 3.40 H new ATOM 0 HA VAL A 16 -2.979 -0.439 9.332 1.00 44.01 H new ATOM 0 HB VAL A 16 -1.834 -2.163 10.670 1.00 33.33 H new ATOM 0 HG11 VAL A 16 -0.582 -0.645 12.203 1.00 13.53 H new ATOM 0 HG12 VAL A 16 -0.855 0.083 10.602 1.00 13.53 H new ATOM 0 HG13 VAL A 16 -1.847 0.589 11.990 1.00 13.53 H new ATOM 0 HG21 VAL A 16 -2.156 -2.301 13.138 1.00 45.35 H new ATOM 0 HG22 VAL A 16 -3.551 -1.204 13.001 1.00 45.35 H new ATOM 0 HG23 VAL A 16 -3.603 -2.810 12.236 1.00 45.35 H new ATOM 252 N ILE A 17 -3.945 -2.822 8.787 1.00 54.51 N ATOM 253 CA ILE A 17 -4.721 -3.960 8.257 1.00 24.51 C ATOM 254 C ILE A 17 -3.849 -5.228 8.246 1.00 5.43 C ATOM 255 O ILE A 17 -2.693 -5.207 7.811 1.00 12.12 O ATOM 256 CB ILE A 17 -5.339 -3.660 6.821 1.00 72.31 C ATOM 257 CG1 ILE A 17 -4.237 -3.344 5.718 1.00 41.44 C ATOM 258 CG2 ILE A 17 -6.382 -2.510 6.906 1.00 4.54 C ATOM 259 CD1 ILE A 17 -3.900 -4.503 4.789 1.00 52.42 C ATOM 0 H ILE A 17 -3.041 -2.692 8.332 1.00 54.51 H new ATOM 0 HA ILE A 17 -5.570 -4.124 8.920 1.00 24.51 H new ATOM 0 HB ILE A 17 -5.839 -4.574 6.500 1.00 72.31 H new ATOM 0 HG12 ILE A 17 -4.580 -2.503 5.115 1.00 41.44 H new ATOM 0 HG13 ILE A 17 -3.324 -3.024 6.220 1.00 41.44 H new ATOM 0 HG21 ILE A 17 -6.794 -2.319 5.915 1.00 4.54 H new ATOM 0 HG22 ILE A 17 -7.186 -2.797 7.584 1.00 4.54 H new ATOM 0 HG23 ILE A 17 -5.898 -1.607 7.279 1.00 4.54 H new ATOM 0 HD11 ILE A 17 -3.140 -4.187 4.074 1.00 52.42 H new ATOM 0 HD12 ILE A 17 -3.522 -5.341 5.375 1.00 52.42 H new ATOM 0 HD13 ILE A 17 -4.797 -4.812 4.252 1.00 52.42 H new ATOM 271 N SER A 18 -4.412 -6.320 8.780 1.00 43.32 N ATOM 272 CA SER A 18 -3.773 -7.644 8.794 1.00 1.13 C ATOM 273 C SER A 18 -4.130 -8.459 7.537 1.00 42.05 C ATOM 274 O SER A 18 -3.525 -9.503 7.295 1.00 43.21 O ATOM 275 CB SER A 18 -4.199 -8.386 10.082 1.00 23.34 C ATOM 276 OG SER A 18 -5.610 -8.361 10.252 1.00 44.24 O ATOM 0 H SER A 18 -5.333 -6.310 9.219 1.00 43.32 H new ATOM 0 HA SER A 18 -2.690 -7.519 8.786 1.00 1.13 H new ATOM 0 HB2 SER A 18 -3.854 -9.419 10.039 1.00 23.34 H new ATOM 0 HB3 SER A 18 -3.719 -7.925 10.945 1.00 23.34 H new ATOM 0 HG SER A 18 -5.849 -8.839 11.073 1.00 44.24 H new ATOM 282 N THR A 19 -5.101 -7.966 6.744 1.00 0.03 N ATOM 283 CA THR A 19 -5.600 -8.652 5.540 1.00 31.41 C ATOM 284 C THR A 19 -4.495 -8.776 4.468 1.00 55.32 C ATOM 285 O THR A 19 -3.857 -7.773 4.125 1.00 72.32 O ATOM 286 CB THR A 19 -6.817 -7.863 4.944 1.00 11.33 C ATOM 287 OG1 THR A 19 -7.770 -7.586 5.993 1.00 34.34 O ATOM 288 CG2 THR A 19 -7.516 -8.626 3.800 1.00 42.14 C ATOM 0 H THR A 19 -5.563 -7.075 6.924 1.00 0.03 H new ATOM 0 HA THR A 19 -5.914 -9.655 5.830 1.00 31.41 H new ATOM 0 HB THR A 19 -6.429 -6.935 4.524 1.00 11.33 H new ATOM 0 HG1 THR A 19 -8.530 -7.091 5.622 1.00 34.34 H new ATOM 0 HG21 THR A 19 -8.351 -8.034 3.425 1.00 42.14 H new ATOM 0 HG22 THR A 19 -6.805 -8.803 2.993 1.00 42.14 H new ATOM 0 HG23 THR A 19 -7.887 -9.581 4.173 1.00 42.14 H new ATOM 296 N VAL A 20 -4.259 -10.008 3.972 1.00 34.22 N ATOM 297 CA VAL A 20 -3.356 -10.241 2.833 1.00 21.50 C ATOM 298 C VAL A 20 -4.026 -9.667 1.555 1.00 64.03 C ATOM 299 O VAL A 20 -5.113 -10.104 1.151 1.00 75.33 O ATOM 300 CB VAL A 20 -2.938 -11.774 2.656 1.00 61.22 C ATOM 301 CG1 VAL A 20 -4.116 -12.714 2.268 1.00 24.41 C ATOM 302 CG2 VAL A 20 -1.779 -11.901 1.635 1.00 25.30 C ATOM 0 H VAL A 20 -4.684 -10.857 4.346 1.00 34.22 H new ATOM 0 HA VAL A 20 -2.416 -9.724 3.025 1.00 21.50 H new ATOM 0 HB VAL A 20 -2.605 -12.110 3.638 1.00 61.22 H new ATOM 0 HG11 VAL A 20 -3.749 -13.735 2.167 1.00 24.41 H new ATOM 0 HG12 VAL A 20 -4.881 -12.678 3.044 1.00 24.41 H new ATOM 0 HG13 VAL A 20 -4.545 -12.388 1.321 1.00 24.41 H new ATOM 0 HG21 VAL A 20 -1.505 -12.950 1.525 1.00 25.30 H new ATOM 0 HG22 VAL A 20 -2.099 -11.506 0.671 1.00 25.30 H new ATOM 0 HG23 VAL A 20 -0.917 -11.336 1.991 1.00 25.30 H new ATOM 312 N VAL A 21 -3.409 -8.622 0.984 1.00 11.02 N ATOM 313 CA VAL A 21 -3.964 -7.876 -0.163 1.00 74.42 C ATOM 314 C VAL A 21 -3.213 -8.266 -1.444 1.00 35.32 C ATOM 315 O VAL A 21 -1.978 -8.232 -1.485 1.00 24.14 O ATOM 316 CB VAL A 21 -3.891 -6.324 0.082 1.00 32.11 C ATOM 317 CG1 VAL A 21 -4.481 -5.526 -1.100 1.00 5.10 C ATOM 318 CG2 VAL A 21 -4.611 -5.950 1.397 1.00 44.14 C ATOM 0 H VAL A 21 -2.508 -8.267 1.303 1.00 11.02 H new ATOM 0 HA VAL A 21 -5.016 -8.138 -0.276 1.00 74.42 H new ATOM 0 HB VAL A 21 -2.838 -6.056 0.165 1.00 32.11 H new ATOM 0 HG11 VAL A 21 -4.411 -4.459 -0.890 1.00 5.10 H new ATOM 0 HG12 VAL A 21 -3.923 -5.754 -2.008 1.00 5.10 H new ATOM 0 HG13 VAL A 21 -5.527 -5.800 -1.238 1.00 5.10 H new ATOM 0 HG21 VAL A 21 -4.551 -4.873 1.551 1.00 44.14 H new ATOM 0 HG22 VAL A 21 -5.657 -6.250 1.337 1.00 44.14 H new ATOM 0 HG23 VAL A 21 -4.134 -6.463 2.232 1.00 44.14 H new ATOM 328 N GLY A 22 -3.979 -8.669 -2.470 1.00 33.32 N ATOM 329 CA GLY A 22 -3.426 -9.143 -3.732 1.00 14.52 C ATOM 330 C GLY A 22 -3.484 -8.106 -4.844 1.00 42.51 C ATOM 331 O GLY A 22 -4.285 -7.167 -4.794 1.00 52.40 O ATOM 0 H GLY A 22 -4.999 -8.672 -2.440 1.00 33.32 H new ATOM 0 HA2 GLY A 22 -2.389 -9.441 -3.577 1.00 14.52 H new ATOM 0 HA3 GLY A 22 -3.970 -10.034 -4.047 1.00 14.52 H new ATOM 335 N LEU A 23 -2.647 -8.334 -5.867 1.00 55.42 N ATOM 336 CA LEU A 23 -2.471 -7.443 -7.034 1.00 11.45 C ATOM 337 C LEU A 23 -3.807 -7.217 -7.770 1.00 34.32 C ATOM 338 O LEU A 23 -4.069 -6.109 -8.271 1.00 0.40 O ATOM 339 CB LEU A 23 -1.373 -8.056 -7.962 1.00 1.44 C ATOM 340 CG LEU A 23 -0.760 -7.147 -9.098 1.00 13.40 C ATOM 341 CD1 LEU A 23 0.627 -7.681 -9.512 1.00 52.23 C ATOM 342 CD2 LEU A 23 -1.676 -7.046 -10.350 1.00 63.13 C ATOM 0 H LEU A 23 -2.056 -9.164 -5.911 1.00 55.42 H new ATOM 0 HA LEU A 23 -2.142 -6.457 -6.706 1.00 11.45 H new ATOM 0 HB2 LEU A 23 -0.553 -8.394 -7.328 1.00 1.44 H new ATOM 0 HB3 LEU A 23 -1.795 -8.942 -8.437 1.00 1.44 H new ATOM 0 HG LEU A 23 -0.668 -6.143 -8.683 1.00 13.40 H new ATOM 0 HD11 LEU A 23 1.042 -7.047 -10.296 1.00 52.23 H new ATOM 0 HD12 LEU A 23 1.293 -7.673 -8.649 1.00 52.23 H new ATOM 0 HD13 LEU A 23 0.528 -8.701 -9.884 1.00 52.23 H new ATOM 0 HD21 LEU A 23 -1.203 -6.409 -11.097 1.00 63.13 H new ATOM 0 HD22 LEU A 23 -1.832 -8.041 -10.768 1.00 63.13 H new ATOM 0 HD23 LEU A 23 -2.637 -6.618 -10.064 1.00 63.13 H new ATOM 354 N ASN A 24 -4.656 -8.267 -7.771 1.00 61.32 N ATOM 355 CA ASN A 24 -5.976 -8.259 -8.423 1.00 31.24 C ATOM 356 C ASN A 24 -6.890 -7.147 -7.859 1.00 3.45 C ATOM 357 O ASN A 24 -7.696 -6.571 -8.596 1.00 5.00 O ATOM 358 CB ASN A 24 -6.639 -9.654 -8.279 1.00 73.34 C ATOM 359 CG ASN A 24 -8.000 -9.768 -8.979 1.00 4.13 C ATOM 360 OD1 ASN A 24 -9.048 -9.520 -8.379 1.00 2.01 O ATOM 361 ND2 ASN A 24 -7.991 -10.114 -10.254 1.00 41.43 N ATOM 0 H ASN A 24 -4.438 -9.152 -7.313 1.00 61.32 H new ATOM 0 HA ASN A 24 -5.833 -8.041 -9.481 1.00 31.24 H new ATOM 0 HB2 ASN A 24 -5.967 -10.409 -8.687 1.00 73.34 H new ATOM 0 HB3 ASN A 24 -6.766 -9.878 -7.220 1.00 73.34 H new ATOM 0 HD21 ASN A 24 -8.868 -10.182 -10.770 1.00 41.43 H new ATOM 0 HD22 ASN A 24 -7.107 -10.313 -10.722 1.00 41.43 H new ATOM 368 N ILE A 25 -6.735 -6.822 -6.556 1.00 43.42 N ATOM 369 CA ILE A 25 -7.567 -5.789 -5.903 1.00 2.42 C ATOM 370 C ILE A 25 -6.778 -4.500 -5.606 1.00 12.21 C ATOM 371 O ILE A 25 -7.322 -3.584 -4.991 1.00 72.12 O ATOM 372 CB ILE A 25 -8.282 -6.311 -4.596 1.00 41.14 C ATOM 373 CG1 ILE A 25 -7.250 -6.709 -3.493 1.00 44.54 C ATOM 374 CG2 ILE A 25 -9.228 -7.486 -4.929 1.00 21.35 C ATOM 375 CD1 ILE A 25 -7.858 -7.082 -2.146 1.00 22.21 C ATOM 0 H ILE A 25 -6.047 -7.257 -5.941 1.00 43.42 H new ATOM 0 HA ILE A 25 -8.345 -5.548 -6.627 1.00 2.42 H new ATOM 0 HB ILE A 25 -8.880 -5.494 -4.193 1.00 41.14 H new ATOM 0 HG12 ILE A 25 -6.661 -7.552 -3.855 1.00 44.54 H new ATOM 0 HG13 ILE A 25 -6.560 -5.878 -3.346 1.00 44.54 H new ATOM 0 HG21 ILE A 25 -9.712 -7.833 -4.016 1.00 21.35 H new ATOM 0 HG22 ILE A 25 -9.986 -7.153 -5.638 1.00 21.35 H new ATOM 0 HG23 ILE A 25 -8.654 -8.302 -5.368 1.00 21.35 H new ATOM 0 HD11 ILE A 25 -7.063 -7.343 -1.448 1.00 22.21 H new ATOM 0 HD12 ILE A 25 -8.422 -6.235 -1.754 1.00 22.21 H new ATOM 0 HD13 ILE A 25 -8.525 -7.935 -2.271 1.00 22.21 H new ATOM 387 N ILE A 26 -5.515 -4.414 -6.064 1.00 12.31 N ATOM 388 CA ILE A 26 -4.742 -3.158 -6.012 1.00 12.11 C ATOM 389 C ILE A 26 -5.221 -2.233 -7.148 1.00 4.23 C ATOM 390 O ILE A 26 -5.034 -2.556 -8.329 1.00 23.44 O ATOM 391 CB ILE A 26 -3.190 -3.413 -6.158 1.00 21.24 C ATOM 392 CG1 ILE A 26 -2.627 -4.328 -5.015 1.00 32.42 C ATOM 393 CG2 ILE A 26 -2.395 -2.077 -6.243 1.00 71.53 C ATOM 394 CD1 ILE A 26 -2.521 -3.702 -3.637 1.00 13.21 C ATOM 0 H ILE A 26 -5.008 -5.199 -6.474 1.00 12.31 H new ATOM 0 HA ILE A 26 -4.908 -2.694 -5.040 1.00 12.11 H new ATOM 0 HB ILE A 26 -3.051 -3.948 -7.098 1.00 21.24 H new ATOM 0 HG12 ILE A 26 -3.262 -5.211 -4.941 1.00 32.42 H new ATOM 0 HG13 ILE A 26 -1.636 -4.672 -5.311 1.00 32.42 H new ATOM 0 HG21 ILE A 26 -1.331 -2.292 -6.343 1.00 71.53 H new ATOM 0 HG22 ILE A 26 -2.733 -1.507 -7.109 1.00 71.53 H new ATOM 0 HG23 ILE A 26 -2.564 -1.495 -5.337 1.00 71.53 H new ATOM 0 HD11 ILE A 26 -2.119 -4.433 -2.935 1.00 13.21 H new ATOM 0 HD12 ILE A 26 -1.858 -2.838 -3.680 1.00 13.21 H new ATOM 0 HD13 ILE A 26 -3.509 -3.385 -3.304 1.00 13.21 H new ATOM 406 N ASP A 27 -5.846 -1.100 -6.785 1.00 43.23 N ATOM 407 CA ASP A 27 -6.307 -0.091 -7.762 1.00 24.25 C ATOM 408 C ASP A 27 -5.160 0.869 -8.093 1.00 44.32 C ATOM 409 O ASP A 27 -4.776 1.000 -9.259 1.00 14.31 O ATOM 410 CB ASP A 27 -7.529 0.677 -7.198 1.00 61.44 C ATOM 411 CG ASP A 27 -8.135 1.710 -8.166 1.00 62.21 C ATOM 412 OD1 ASP A 27 -8.026 2.931 -7.915 1.00 23.51 O ATOM 413 OD2 ASP A 27 -8.736 1.288 -9.185 1.00 41.12 O ATOM 0 H ASP A 27 -6.046 -0.856 -5.815 1.00 43.23 H new ATOM 0 HA ASP A 27 -6.616 -0.590 -8.680 1.00 24.25 H new ATOM 0 HB2 ASP A 27 -8.301 -0.043 -6.925 1.00 61.44 H new ATOM 0 HB3 ASP A 27 -7.231 1.187 -6.282 1.00 61.44 H new ATOM 418 N ARG A 28 -4.592 1.503 -7.042 1.00 52.24 N ATOM 419 CA ARG A 28 -3.474 2.471 -7.171 1.00 41.14 C ATOM 420 C ARG A 28 -2.709 2.568 -5.839 1.00 71.04 C ATOM 421 O ARG A 28 -3.312 2.487 -4.769 1.00 22.00 O ATOM 422 CB ARG A 28 -3.995 3.889 -7.627 1.00 51.14 C ATOM 423 CG ARG A 28 -4.130 4.072 -9.173 1.00 64.34 C ATOM 424 CD ARG A 28 -4.992 5.278 -9.567 1.00 31.43 C ATOM 425 NE ARG A 28 -6.380 5.111 -9.103 1.00 31.21 N ATOM 426 CZ ARG A 28 -7.411 5.917 -9.378 1.00 3.44 C ATOM 427 NH1 ARG A 28 -7.270 7.006 -10.135 1.00 60.41 N ATOM 428 NH2 ARG A 28 -8.604 5.614 -8.891 1.00 63.20 N ATOM 0 H ARG A 28 -4.895 1.359 -6.079 1.00 52.24 H new ATOM 0 HA ARG A 28 -2.793 2.111 -7.942 1.00 41.14 H new ATOM 0 HB2 ARG A 28 -4.967 4.068 -7.168 1.00 51.14 H new ATOM 0 HB3 ARG A 28 -3.316 4.651 -7.243 1.00 51.14 H new ATOM 0 HG2 ARG A 28 -3.137 4.187 -9.607 1.00 64.34 H new ATOM 0 HG3 ARG A 28 -4.563 3.169 -9.603 1.00 64.34 H new ATOM 0 HD2 ARG A 28 -4.569 6.187 -9.139 1.00 31.43 H new ATOM 0 HD3 ARG A 28 -4.979 5.400 -10.650 1.00 31.43 H new ATOM 0 HE ARG A 28 -6.574 4.301 -8.514 1.00 31.21 H new ATOM 0 HH11 ARG A 28 -6.357 7.243 -10.522 1.00 60.41 H new ATOM 0 HH12 ARG A 28 -8.076 7.601 -10.327 1.00 60.41 H new ATOM 0 HH21 ARG A 28 -8.724 4.779 -8.318 1.00 63.20 H new ATOM 0 HH22 ARG A 28 -9.404 6.216 -9.089 1.00 63.20 H new ATOM 442 N ILE A 29 -1.369 2.729 -5.925 1.00 21.41 N ATOM 443 CA ILE A 29 -0.469 2.894 -4.754 1.00 31.02 C ATOM 444 C ILE A 29 0.278 4.241 -4.864 1.00 32.24 C ATOM 445 O ILE A 29 0.708 4.632 -5.952 1.00 11.43 O ATOM 446 CB ILE A 29 0.597 1.718 -4.666 1.00 34.34 C ATOM 447 CG1 ILE A 29 -0.123 0.338 -4.557 1.00 54.32 C ATOM 448 CG2 ILE A 29 1.594 1.920 -3.482 1.00 31.33 C ATOM 449 CD1 ILE A 29 0.803 -0.871 -4.501 1.00 42.40 C ATOM 0 H ILE A 29 -0.874 2.749 -6.817 1.00 21.41 H new ATOM 0 HA ILE A 29 -1.083 2.870 -3.854 1.00 31.02 H new ATOM 0 HB ILE A 29 1.183 1.736 -5.585 1.00 34.34 H new ATOM 0 HG12 ILE A 29 -0.746 0.340 -3.663 1.00 54.32 H new ATOM 0 HG13 ILE A 29 -0.791 0.226 -5.411 1.00 54.32 H new ATOM 0 HG21 ILE A 29 2.304 1.094 -3.459 1.00 31.33 H new ATOM 0 HG22 ILE A 29 2.133 2.858 -3.616 1.00 31.33 H new ATOM 0 HG23 ILE A 29 1.042 1.950 -2.543 1.00 31.33 H new ATOM 0 HD11 ILE A 29 0.208 -1.782 -4.426 1.00 42.40 H new ATOM 0 HD12 ILE A 29 1.409 -0.907 -5.406 1.00 42.40 H new ATOM 0 HD13 ILE A 29 1.454 -0.790 -3.631 1.00 42.40 H new ATOM 461 N GLN A 30 0.426 4.934 -3.732 1.00 61.31 N ATOM 462 CA GLN A 30 1.261 6.139 -3.619 1.00 60.32 C ATOM 463 C GLN A 30 2.110 6.032 -2.341 1.00 71.24 C ATOM 464 O GLN A 30 1.650 5.512 -1.319 1.00 31.25 O ATOM 465 CB GLN A 30 0.401 7.443 -3.628 1.00 42.53 C ATOM 466 CG GLN A 30 -0.730 7.528 -2.569 1.00 21.13 C ATOM 467 CD GLN A 30 -2.005 6.772 -2.959 1.00 23.54 C ATOM 468 OE1 GLN A 30 -2.183 5.599 -2.647 1.00 35.42 O ATOM 469 NE2 GLN A 30 -2.892 7.448 -3.673 1.00 1.12 N ATOM 0 H GLN A 30 -0.033 4.675 -2.859 1.00 61.31 H new ATOM 0 HA GLN A 30 1.918 6.202 -4.487 1.00 60.32 H new ATOM 0 HB2 GLN A 30 1.068 8.293 -3.486 1.00 42.53 H new ATOM 0 HB3 GLN A 30 -0.047 7.551 -4.616 1.00 42.53 H new ATOM 0 HG2 GLN A 30 -0.359 7.132 -1.624 1.00 21.13 H new ATOM 0 HG3 GLN A 30 -0.978 8.576 -2.400 1.00 21.13 H new ATOM 0 HE21 GLN A 30 -2.715 8.423 -3.916 1.00 1.12 H new ATOM 0 HE22 GLN A 30 -3.752 6.994 -3.980 1.00 1.12 H new ATOM 478 N VAL A 31 3.359 6.515 -2.405 1.00 32.54 N ATOM 479 CA VAL A 31 4.299 6.454 -1.257 1.00 1.44 C ATOM 480 C VAL A 31 4.660 7.879 -0.824 1.00 72.21 C ATOM 481 O VAL A 31 4.868 8.765 -1.667 1.00 22.14 O ATOM 482 CB VAL A 31 5.607 5.603 -1.544 1.00 71.50 C ATOM 483 CG1 VAL A 31 5.260 4.145 -1.933 1.00 71.12 C ATOM 484 CG2 VAL A 31 6.531 6.252 -2.607 1.00 64.34 C ATOM 0 H VAL A 31 3.750 6.955 -3.238 1.00 32.54 H new ATOM 0 HA VAL A 31 3.786 5.931 -0.450 1.00 1.44 H new ATOM 0 HB VAL A 31 6.167 5.587 -0.609 1.00 71.50 H new ATOM 0 HG11 VAL A 31 6.179 3.590 -2.123 1.00 71.12 H new ATOM 0 HG12 VAL A 31 4.712 3.672 -1.118 1.00 71.12 H new ATOM 0 HG13 VAL A 31 4.644 4.145 -2.832 1.00 71.12 H new ATOM 0 HG21 VAL A 31 7.408 5.623 -2.759 1.00 64.34 H new ATOM 0 HG22 VAL A 31 5.989 6.353 -3.547 1.00 64.34 H new ATOM 0 HG23 VAL A 31 6.846 7.237 -2.262 1.00 64.34 H new ATOM 494 N THR A 32 4.701 8.095 0.489 1.00 71.24 N ATOM 495 CA THR A 32 4.907 9.421 1.090 1.00 54.12 C ATOM 496 C THR A 32 6.187 9.396 1.954 1.00 32.25 C ATOM 497 O THR A 32 6.456 8.379 2.591 1.00 54.23 O ATOM 498 CB THR A 32 3.666 9.815 1.951 1.00 1.33 C ATOM 499 OG1 THR A 32 3.469 8.854 2.993 1.00 14.01 O ATOM 500 CG2 THR A 32 2.368 9.902 1.121 1.00 54.41 C ATOM 0 H THR A 32 4.592 7.350 1.177 1.00 71.24 H new ATOM 0 HA THR A 32 5.026 10.166 0.304 1.00 54.12 H new ATOM 0 HB THR A 32 3.875 10.803 2.362 1.00 1.33 H new ATOM 0 HG1 THR A 32 3.371 7.961 2.601 1.00 14.01 H new ATOM 0 HG21 THR A 32 1.538 10.179 1.771 1.00 54.41 H new ATOM 0 HG22 THR A 32 2.485 10.654 0.341 1.00 54.41 H new ATOM 0 HG23 THR A 32 2.163 8.934 0.664 1.00 54.41 H new ATOM 508 N PRO A 33 6.997 10.509 1.986 1.00 72.22 N ATOM 509 CA PRO A 33 8.349 10.513 2.612 1.00 21.34 C ATOM 510 C PRO A 33 8.318 10.625 4.169 1.00 54.43 C ATOM 511 O PRO A 33 7.287 10.999 4.749 1.00 71.13 O ATOM 512 CB PRO A 33 8.995 11.764 1.957 1.00 40.35 C ATOM 513 CG PRO A 33 7.854 12.726 1.763 1.00 71.21 C ATOM 514 CD PRO A 33 6.648 11.858 1.434 1.00 75.51 C ATOM 0 HA PRO A 33 8.893 9.583 2.447 1.00 21.34 H new ATOM 0 HB2 PRO A 33 9.768 12.191 2.596 1.00 40.35 H new ATOM 0 HB3 PRO A 33 9.468 11.514 1.007 1.00 40.35 H new ATOM 0 HG2 PRO A 33 7.680 13.316 2.663 1.00 71.21 H new ATOM 0 HG3 PRO A 33 8.065 13.429 0.957 1.00 71.21 H new ATOM 0 HD2 PRO A 33 5.739 12.251 1.890 1.00 75.51 H new ATOM 0 HD3 PRO A 33 6.472 11.814 0.359 1.00 75.51 H new ATOM 522 N PRO A 34 9.464 10.292 4.872 1.00 14.42 N ATOM 523 CA PRO A 34 9.587 10.497 6.333 1.00 33.14 C ATOM 524 C PRO A 34 9.768 11.997 6.666 1.00 43.32 C ATOM 525 O PRO A 34 10.615 12.684 6.074 1.00 51.02 O ATOM 526 CB PRO A 34 10.833 9.660 6.710 1.00 30.43 C ATOM 527 CG PRO A 34 11.679 9.658 5.468 1.00 23.14 C ATOM 528 CD PRO A 34 10.703 9.674 4.302 1.00 52.54 C ATOM 0 HA PRO A 34 8.702 10.191 6.890 1.00 33.14 H new ATOM 0 HB2 PRO A 34 11.366 10.101 7.552 1.00 30.43 H new ATOM 0 HB3 PRO A 34 10.556 8.647 7.003 1.00 30.43 H new ATOM 0 HG2 PRO A 34 12.335 10.528 5.441 1.00 23.14 H new ATOM 0 HG3 PRO A 34 12.318 8.775 5.431 1.00 23.14 H new ATOM 0 HD2 PRO A 34 11.090 10.256 3.466 1.00 52.54 H new ATOM 0 HD3 PRO A 34 10.511 8.668 3.929 1.00 52.54 H new ATOM 536 N GLY A 35 8.960 12.497 7.609 1.00 13.31 N ATOM 537 CA GLY A 35 8.883 13.933 7.890 1.00 74.31 C ATOM 538 C GLY A 35 7.822 14.610 7.032 1.00 4.51 C ATOM 539 O GLY A 35 6.919 13.937 6.525 1.00 54.12 O ATOM 0 H GLY A 35 8.349 11.925 8.191 1.00 13.31 H new ATOM 0 HA2 GLY A 35 8.654 14.087 8.944 1.00 74.31 H new ATOM 0 HA3 GLY A 35 9.853 14.394 7.704 1.00 74.31 H new ATOM 543 N ASN A 36 7.909 15.956 6.920 1.00 72.24 N ATOM 544 CA ASN A 36 6.922 16.799 6.180 1.00 53.43 C ATOM 545 C ASN A 36 5.529 16.763 6.854 1.00 22.55 C ATOM 546 O ASN A 36 4.520 17.169 6.255 1.00 52.31 O ATOM 547 CB ASN A 36 6.829 16.379 4.680 1.00 64.35 C ATOM 548 CG ASN A 36 8.159 16.490 3.919 1.00 45.22 C ATOM 549 OD1 ASN A 36 9.242 16.337 4.485 1.00 63.33 O ATOM 550 ND2 ASN A 36 8.094 16.753 2.630 1.00 0.32 N ATOM 0 H ASN A 36 8.666 16.496 7.339 1.00 72.24 H new ATOM 0 HA ASN A 36 7.281 17.828 6.217 1.00 53.43 H new ATOM 0 HB2 ASN A 36 6.473 15.350 4.622 1.00 64.35 H new ATOM 0 HB3 ASN A 36 6.085 17.002 4.184 1.00 64.35 H new ATOM 0 HD21 ASN A 36 8.951 16.833 2.082 1.00 0.32 H new ATOM 0 HD22 ASN A 36 7.187 16.876 2.180 1.00 0.32 H new ATOM 557 N GLY A 37 5.508 16.325 8.125 1.00 15.52 N ATOM 558 CA GLY A 37 4.278 16.100 8.885 1.00 73.31 C ATOM 559 C GLY A 37 3.904 14.625 8.982 1.00 72.51 C ATOM 560 O GLY A 37 3.203 14.228 9.915 1.00 24.45 O ATOM 0 H GLY A 37 6.355 16.117 8.653 1.00 15.52 H new ATOM 0 HA2 GLY A 37 4.398 16.506 9.889 1.00 73.31 H new ATOM 0 HA3 GLY A 37 3.461 16.647 8.415 1.00 73.31 H new ATOM 564 N CYS A 38 4.426 13.811 8.051 1.00 31.03 N ATOM 565 CA CYS A 38 4.193 12.360 8.011 1.00 13.50 C ATOM 566 C CYS A 38 5.209 11.650 8.940 1.00 51.43 C ATOM 567 O CYS A 38 6.393 12.013 8.925 1.00 32.30 O ATOM 568 CB CYS A 38 4.334 11.867 6.552 1.00 41.33 C ATOM 569 SG CYS A 38 3.298 12.812 5.388 1.00 61.43 S ATOM 0 H CYS A 38 5.027 14.146 7.298 1.00 31.03 H new ATOM 0 HA CYS A 38 3.188 12.127 8.362 1.00 13.50 H new ATOM 0 HB2 CYS A 38 5.378 11.942 6.247 1.00 41.33 H new ATOM 0 HB3 CYS A 38 4.062 10.813 6.501 1.00 41.33 H new ATOM 0 HG CYS A 38 3.465 12.350 4.185 1.00 61.43 H new ATOM 574 N PRO A 39 4.764 10.648 9.776 1.00 3.44 N ATOM 575 CA PRO A 39 5.654 9.941 10.742 1.00 52.04 C ATOM 576 C PRO A 39 6.897 9.302 10.076 1.00 43.41 C ATOM 577 O PRO A 39 8.035 9.709 10.337 1.00 72.43 O ATOM 578 CB PRO A 39 4.720 8.867 11.371 1.00 23.51 C ATOM 579 CG PRO A 39 3.334 9.421 11.193 1.00 62.51 C ATOM 580 CD PRO A 39 3.364 10.136 9.859 1.00 75.22 C ATOM 0 HA PRO A 39 6.082 10.625 11.475 1.00 52.04 H new ATOM 0 HB2 PRO A 39 4.830 7.904 10.872 1.00 23.51 H new ATOM 0 HB3 PRO A 39 4.951 8.708 12.424 1.00 23.51 H new ATOM 0 HG2 PRO A 39 2.588 8.626 11.198 1.00 62.51 H new ATOM 0 HG3 PRO A 39 3.076 10.105 12.001 1.00 62.51 H new ATOM 0 HD2 PRO A 39 3.133 9.461 9.035 1.00 75.22 H new ATOM 0 HD3 PRO A 39 2.636 10.946 9.820 1.00 75.22 H new ATOM 588 N LYS A 40 6.662 8.334 9.186 1.00 63.42 N ATOM 589 CA LYS A 40 7.722 7.626 8.437 1.00 51.54 C ATOM 590 C LYS A 40 7.322 7.583 6.964 1.00 64.23 C ATOM 591 O LYS A 40 6.343 8.237 6.572 1.00 33.24 O ATOM 592 CB LYS A 40 7.969 6.187 8.995 1.00 74.43 C ATOM 593 CG LYS A 40 6.835 5.171 8.719 1.00 31.32 C ATOM 594 CD LYS A 40 7.115 3.739 9.255 1.00 44.42 C ATOM 595 CE LYS A 40 6.938 3.592 10.782 1.00 41.15 C ATOM 596 NZ LYS A 40 7.920 4.390 11.568 1.00 63.23 N ATOM 0 H LYS A 40 5.722 8.011 8.957 1.00 63.42 H new ATOM 0 HA LYS A 40 8.663 8.164 8.553 1.00 51.54 H new ATOM 0 HB2 LYS A 40 8.893 5.801 8.565 1.00 74.43 H new ATOM 0 HB3 LYS A 40 8.122 6.253 10.072 1.00 74.43 H new ATOM 0 HG2 LYS A 40 5.914 5.541 9.169 1.00 31.32 H new ATOM 0 HG3 LYS A 40 6.665 5.117 7.644 1.00 31.32 H new ATOM 0 HD2 LYS A 40 6.448 3.038 8.753 1.00 44.42 H new ATOM 0 HD3 LYS A 40 8.133 3.456 8.989 1.00 44.42 H new ATOM 0 HE2 LYS A 40 5.929 3.900 11.055 1.00 41.15 H new ATOM 0 HE3 LYS A 40 7.035 2.541 11.053 1.00 41.15 H new ATOM 0 HZ1 LYS A 40 8.150 3.887 12.449 1.00 63.23 H new ATOM 0 HZ2 LYS A 40 8.787 4.523 11.008 1.00 63.23 H new ATOM 0 HZ3 LYS A 40 7.510 5.318 11.796 1.00 63.23 H new ATOM 610 N THR A 41 8.141 6.925 6.128 1.00 15.52 N ATOM 611 CA THR A 41 7.720 6.576 4.774 1.00 2.22 C ATOM 612 C THR A 41 6.435 5.714 4.857 1.00 3.31 C ATOM 613 O THR A 41 6.485 4.561 5.307 1.00 43.32 O ATOM 614 CB THR A 41 8.846 5.785 4.030 1.00 61.11 C ATOM 615 OG1 THR A 41 10.083 6.506 4.143 1.00 20.43 O ATOM 616 CG2 THR A 41 8.519 5.536 2.540 1.00 5.33 C ATOM 0 H THR A 41 9.087 6.629 6.368 1.00 15.52 H new ATOM 0 HA THR A 41 7.521 7.489 4.213 1.00 2.22 H new ATOM 0 HB THR A 41 8.927 4.807 4.504 1.00 61.11 H new ATOM 0 HG1 THR A 41 10.792 6.013 3.680 1.00 20.43 H new ATOM 0 HG21 THR A 41 9.336 4.983 2.076 1.00 5.33 H new ATOM 0 HG22 THR A 41 7.599 4.957 2.461 1.00 5.33 H new ATOM 0 HG23 THR A 41 8.392 6.491 2.031 1.00 5.33 H new ATOM 624 N GLU A 42 5.294 6.288 4.431 1.00 40.10 N ATOM 625 CA GLU A 42 3.979 5.616 4.535 1.00 70.24 C ATOM 626 C GLU A 42 3.570 5.110 3.154 1.00 2.30 C ATOM 627 O GLU A 42 3.452 5.907 2.208 1.00 44.41 O ATOM 628 CB GLU A 42 2.875 6.574 5.099 1.00 51.32 C ATOM 629 CG GLU A 42 3.186 7.260 6.459 1.00 34.12 C ATOM 630 CD GLU A 42 3.314 6.315 7.678 1.00 3.54 C ATOM 631 OE1 GLU A 42 3.937 6.726 8.686 1.00 71.11 O ATOM 632 OE2 GLU A 42 2.773 5.185 7.657 1.00 11.24 O ATOM 0 H GLU A 42 5.253 7.217 4.011 1.00 40.10 H new ATOM 0 HA GLU A 42 4.075 4.784 5.232 1.00 70.24 H new ATOM 0 HB2 GLU A 42 2.687 7.352 4.359 1.00 51.32 H new ATOM 0 HB3 GLU A 42 1.951 6.005 5.206 1.00 51.32 H new ATOM 0 HG2 GLU A 42 4.116 7.819 6.358 1.00 34.12 H new ATOM 0 HG3 GLU A 42 2.399 7.985 6.667 1.00 34.12 H new ATOM 639 N VAL A 43 3.388 3.786 3.021 1.00 41.23 N ATOM 640 CA VAL A 43 2.883 3.182 1.783 1.00 55.13 C ATOM 641 C VAL A 43 1.349 3.151 1.835 1.00 54.20 C ATOM 642 O VAL A 43 0.758 2.327 2.543 1.00 2.04 O ATOM 643 CB VAL A 43 3.456 1.732 1.560 1.00 3.31 C ATOM 644 CG1 VAL A 43 2.933 1.122 0.235 1.00 3.31 C ATOM 645 CG2 VAL A 43 5.003 1.745 1.604 1.00 41.23 C ATOM 0 H VAL A 43 3.585 3.113 3.761 1.00 41.23 H new ATOM 0 HA VAL A 43 3.216 3.788 0.940 1.00 55.13 H new ATOM 0 HB VAL A 43 3.102 1.097 2.372 1.00 3.31 H new ATOM 0 HG11 VAL A 43 3.345 0.121 0.108 1.00 3.31 H new ATOM 0 HG12 VAL A 43 1.845 1.065 0.265 1.00 3.31 H new ATOM 0 HG13 VAL A 43 3.241 1.750 -0.601 1.00 3.31 H new ATOM 0 HG21 VAL A 43 5.380 0.734 1.448 1.00 41.23 H new ATOM 0 HG22 VAL A 43 5.384 2.399 0.820 1.00 41.23 H new ATOM 0 HG23 VAL A 43 5.336 2.111 2.575 1.00 41.23 H new ATOM 655 N VAL A 44 0.728 4.085 1.121 1.00 61.44 N ATOM 656 CA VAL A 44 -0.730 4.217 1.040 1.00 3.01 C ATOM 657 C VAL A 44 -1.220 3.465 -0.205 1.00 72.44 C ATOM 658 O VAL A 44 -0.612 3.575 -1.271 1.00 44.31 O ATOM 659 CB VAL A 44 -1.144 5.735 0.970 1.00 44.22 C ATOM 660 CG1 VAL A 44 -2.677 5.906 0.902 1.00 53.14 C ATOM 661 CG2 VAL A 44 -0.546 6.523 2.162 1.00 11.12 C ATOM 0 H VAL A 44 1.228 4.784 0.572 1.00 61.44 H new ATOM 0 HA VAL A 44 -1.189 3.790 1.931 1.00 3.01 H new ATOM 0 HB VAL A 44 -0.732 6.147 0.049 1.00 44.22 H new ATOM 0 HG11 VAL A 44 -2.923 6.967 0.855 1.00 53.14 H new ATOM 0 HG12 VAL A 44 -3.060 5.405 0.013 1.00 53.14 H new ATOM 0 HG13 VAL A 44 -3.132 5.467 1.790 1.00 53.14 H new ATOM 0 HG21 VAL A 44 -0.845 7.569 2.093 1.00 11.12 H new ATOM 0 HG22 VAL A 44 -0.913 6.101 3.098 1.00 11.12 H new ATOM 0 HG23 VAL A 44 0.541 6.454 2.135 1.00 11.12 H new ATOM 671 N ILE A 45 -2.290 2.673 -0.056 1.00 23.11 N ATOM 672 CA ILE A 45 -2.856 1.874 -1.149 1.00 60.20 C ATOM 673 C ILE A 45 -4.385 2.059 -1.177 1.00 20.14 C ATOM 674 O ILE A 45 -5.059 1.876 -0.155 1.00 72.12 O ATOM 675 CB ILE A 45 -2.527 0.340 -0.988 1.00 2.45 C ATOM 676 CG1 ILE A 45 -0.986 0.098 -0.848 1.00 30.03 C ATOM 677 CG2 ILE A 45 -3.116 -0.477 -2.162 1.00 33.21 C ATOM 678 CD1 ILE A 45 -0.572 -1.339 -0.563 1.00 15.41 C ATOM 0 H ILE A 45 -2.788 2.569 0.828 1.00 23.11 H new ATOM 0 HA ILE A 45 -2.408 2.220 -2.081 1.00 60.20 H new ATOM 0 HB ILE A 45 -2.998 -0.006 -0.068 1.00 2.45 H new ATOM 0 HG12 ILE A 45 -0.500 0.422 -1.768 1.00 30.03 H new ATOM 0 HG13 ILE A 45 -0.607 0.733 -0.047 1.00 30.03 H new ATOM 0 HG21 ILE A 45 -2.876 -1.532 -2.028 1.00 33.21 H new ATOM 0 HG22 ILE A 45 -4.199 -0.352 -2.186 1.00 33.21 H new ATOM 0 HG23 ILE A 45 -2.689 -0.124 -3.101 1.00 33.21 H new ATOM 0 HD11 ILE A 45 0.514 -1.396 -0.485 1.00 15.41 H new ATOM 0 HD12 ILE A 45 -1.021 -1.668 0.374 1.00 15.41 H new ATOM 0 HD13 ILE A 45 -0.912 -1.983 -1.374 1.00 15.41 H new ATOM 690 N TRP A 46 -4.906 2.455 -2.340 1.00 73.42 N ATOM 691 CA TRP A 46 -6.338 2.424 -2.652 1.00 42.23 C ATOM 692 C TRP A 46 -6.647 1.083 -3.346 1.00 53.23 C ATOM 693 O TRP A 46 -5.995 0.737 -4.346 1.00 51.44 O ATOM 694 CB TRP A 46 -6.683 3.618 -3.579 1.00 5.41 C ATOM 695 CG TRP A 46 -6.553 4.970 -2.900 1.00 14.45 C ATOM 696 CD1 TRP A 46 -5.397 5.639 -2.611 1.00 60.41 C ATOM 697 CD2 TRP A 46 -7.620 5.835 -2.476 1.00 45.23 C ATOM 698 NE1 TRP A 46 -5.672 6.840 -2.006 1.00 63.14 N ATOM 699 CE2 TRP A 46 -7.030 6.989 -1.922 1.00 72.02 C ATOM 700 CE3 TRP A 46 -9.016 5.740 -2.503 1.00 13.43 C ATOM 701 CZ2 TRP A 46 -7.786 8.037 -1.402 1.00 51.32 C ATOM 702 CZ3 TRP A 46 -9.766 6.783 -1.994 1.00 73.32 C ATOM 703 CH2 TRP A 46 -9.150 7.920 -1.451 1.00 32.42 C ATOM 0 H TRP A 46 -4.335 2.813 -3.106 1.00 73.42 H new ATOM 0 HA TRP A 46 -6.938 2.509 -1.746 1.00 42.23 H new ATOM 0 HB2 TRP A 46 -6.027 3.593 -4.449 1.00 5.41 H new ATOM 0 HB3 TRP A 46 -7.703 3.501 -3.945 1.00 5.41 H new ATOM 0 HD1 TRP A 46 -4.404 5.273 -2.829 1.00 60.41 H new ATOM 0 HE1 TRP A 46 -4.979 7.511 -1.674 1.00 63.14 H new ATOM 0 HE3 TRP A 46 -9.499 4.866 -2.915 1.00 13.43 H new ATOM 0 HZ2 TRP A 46 -7.314 8.910 -0.976 1.00 51.32 H new ATOM 0 HZ3 TRP A 46 -10.844 6.722 -2.015 1.00 73.32 H new ATOM 0 HH2 TRP A 46 -9.764 8.720 -1.064 1.00 32.42 H new ATOM 714 N THR A 47 -7.587 0.313 -2.780 1.00 3.04 N ATOM 715 CA THR A 47 -8.063 -0.956 -3.375 1.00 71.33 C ATOM 716 C THR A 47 -9.178 -0.692 -4.421 1.00 74.03 C ATOM 717 O THR A 47 -9.551 0.468 -4.651 1.00 21.32 O ATOM 718 CB THR A 47 -8.576 -1.907 -2.254 1.00 33.54 C ATOM 719 OG1 THR A 47 -9.571 -1.233 -1.481 1.00 1.35 O ATOM 720 CG2 THR A 47 -7.437 -2.368 -1.323 1.00 41.33 C ATOM 0 H THR A 47 -8.042 0.547 -1.898 1.00 3.04 H new ATOM 0 HA THR A 47 -7.229 -1.434 -3.889 1.00 71.33 H new ATOM 0 HB THR A 47 -8.996 -2.791 -2.734 1.00 33.54 H new ATOM 0 HG1 THR A 47 -9.140 -0.581 -0.890 1.00 1.35 H new ATOM 0 HG21 THR A 47 -7.839 -3.030 -0.556 1.00 41.33 H new ATOM 0 HG22 THR A 47 -6.685 -2.902 -1.905 1.00 41.33 H new ATOM 0 HG23 THR A 47 -6.980 -1.499 -0.849 1.00 41.33 H new ATOM 728 N LYS A 48 -9.700 -1.773 -5.056 1.00 71.22 N ATOM 729 CA LYS A 48 -10.759 -1.672 -6.095 1.00 71.01 C ATOM 730 C LYS A 48 -12.107 -1.224 -5.497 1.00 52.02 C ATOM 731 O LYS A 48 -12.950 -0.658 -6.198 1.00 54.25 O ATOM 732 CB LYS A 48 -10.926 -3.018 -6.866 1.00 0.22 C ATOM 733 CG LYS A 48 -9.694 -3.455 -7.699 1.00 10.30 C ATOM 734 CD LYS A 48 -9.221 -2.406 -8.727 1.00 5.21 C ATOM 735 CE LYS A 48 -10.278 -2.068 -9.787 1.00 15.40 C ATOM 736 NZ LYS A 48 -9.786 -1.009 -10.706 1.00 5.12 N ATOM 0 H LYS A 48 -9.403 -2.730 -4.865 1.00 71.22 H new ATOM 0 HA LYS A 48 -10.437 -0.908 -6.803 1.00 71.01 H new ATOM 0 HB2 LYS A 48 -11.157 -3.804 -6.147 1.00 0.22 H new ATOM 0 HB3 LYS A 48 -11.784 -2.933 -7.532 1.00 0.22 H new ATOM 0 HG2 LYS A 48 -8.871 -3.679 -7.020 1.00 10.30 H new ATOM 0 HG3 LYS A 48 -9.934 -4.379 -8.224 1.00 10.30 H new ATOM 0 HD2 LYS A 48 -8.941 -1.494 -8.201 1.00 5.21 H new ATOM 0 HD3 LYS A 48 -8.324 -2.775 -9.224 1.00 5.21 H new ATOM 0 HE2 LYS A 48 -10.527 -2.963 -10.357 1.00 15.40 H new ATOM 0 HE3 LYS A 48 -11.195 -1.735 -9.300 1.00 15.40 H new ATOM 0 HZ1 LYS A 48 -10.565 -0.689 -11.316 1.00 5.12 H new ATOM 0 HZ2 LYS A 48 -9.429 -0.206 -10.150 1.00 5.12 H new ATOM 0 HZ3 LYS A 48 -9.019 -1.390 -11.296 1.00 5.12 H new ATOM 750 N MET A 49 -12.288 -1.481 -4.194 1.00 22.13 N ATOM 751 CA MET A 49 -13.445 -0.972 -3.417 1.00 24.31 C ATOM 752 C MET A 49 -13.113 0.398 -2.770 1.00 21.52 C ATOM 753 O MET A 49 -13.850 0.879 -1.903 1.00 55.50 O ATOM 754 CB MET A 49 -13.886 -2.016 -2.345 1.00 61.13 C ATOM 755 CG MET A 49 -12.852 -2.334 -1.244 1.00 34.30 C ATOM 756 SD MET A 49 -13.433 -3.562 -0.053 1.00 53.22 S ATOM 757 CE MET A 49 -13.588 -5.042 -1.059 1.00 23.21 C ATOM 0 H MET A 49 -11.642 -2.046 -3.643 1.00 22.13 H new ATOM 0 HA MET A 49 -14.281 -0.820 -4.100 1.00 24.31 H new ATOM 0 HB2 MET A 49 -14.796 -1.654 -1.867 1.00 61.13 H new ATOM 0 HB3 MET A 49 -14.141 -2.945 -2.855 1.00 61.13 H new ATOM 0 HG2 MET A 49 -11.935 -2.695 -1.710 1.00 34.30 H new ATOM 0 HG3 MET A 49 -12.601 -1.415 -0.715 1.00 34.30 H new ATOM 0 HE1 MET A 49 -13.711 -5.910 -0.412 1.00 23.21 H new ATOM 0 HE2 MET A 49 -14.456 -4.949 -1.711 1.00 23.21 H new ATOM 0 HE3 MET A 49 -12.691 -5.166 -1.665 1.00 23.21 H new ATOM 767 N LYS A 50 -11.983 1.001 -3.220 1.00 34.54 N ATOM 768 CA LYS A 50 -11.472 2.333 -2.786 1.00 40.31 C ATOM 769 C LYS A 50 -11.189 2.390 -1.276 1.00 23.03 C ATOM 770 O LYS A 50 -11.115 3.479 -0.697 1.00 65.41 O ATOM 771 CB LYS A 50 -12.411 3.506 -3.263 1.00 3.01 C ATOM 772 CG LYS A 50 -12.052 4.129 -4.643 1.00 0.43 C ATOM 773 CD LYS A 50 -12.116 3.128 -5.822 1.00 11.14 C ATOM 774 CE LYS A 50 -13.528 2.554 -6.052 1.00 45.11 C ATOM 775 NZ LYS A 50 -14.532 3.613 -6.339 1.00 23.14 N ATOM 0 H LYS A 50 -11.381 0.562 -3.917 1.00 34.54 H new ATOM 0 HA LYS A 50 -10.511 2.476 -3.281 1.00 40.31 H new ATOM 0 HB2 LYS A 50 -13.435 3.134 -3.306 1.00 3.01 H new ATOM 0 HB3 LYS A 50 -12.390 4.295 -2.511 1.00 3.01 H new ATOM 0 HG2 LYS A 50 -12.733 4.956 -4.845 1.00 0.43 H new ATOM 0 HG3 LYS A 50 -11.047 4.549 -4.590 1.00 0.43 H new ATOM 0 HD2 LYS A 50 -11.780 3.625 -6.732 1.00 11.14 H new ATOM 0 HD3 LYS A 50 -11.423 2.308 -5.633 1.00 11.14 H new ATOM 0 HE2 LYS A 50 -13.500 1.850 -6.883 1.00 45.11 H new ATOM 0 HE3 LYS A 50 -13.837 1.994 -5.170 1.00 45.11 H new ATOM 0 HZ1 LYS A 50 -15.441 3.172 -6.586 1.00 23.14 H new ATOM 0 HZ2 LYS A 50 -14.655 4.212 -5.498 1.00 23.14 H new ATOM 0 HZ3 LYS A 50 -14.203 4.197 -7.134 1.00 23.14 H new ATOM 789 N LYS A 51 -10.976 1.211 -0.664 1.00 41.21 N ATOM 790 CA LYS A 51 -10.648 1.101 0.757 1.00 64.45 C ATOM 791 C LYS A 51 -9.177 1.543 0.906 1.00 35.45 C ATOM 792 O LYS A 51 -8.285 1.013 0.215 1.00 2.04 O ATOM 793 CB LYS A 51 -10.892 -0.370 1.240 1.00 64.34 C ATOM 794 CG LYS A 51 -11.083 -0.591 2.763 1.00 12.41 C ATOM 795 CD LYS A 51 -9.794 -0.442 3.598 1.00 15.11 C ATOM 796 CE LYS A 51 -10.001 -0.831 5.072 1.00 72.33 C ATOM 797 NZ LYS A 51 -10.300 -2.283 5.251 1.00 41.22 N ATOM 0 H LYS A 51 -11.028 0.313 -1.145 1.00 41.21 H new ATOM 0 HA LYS A 51 -11.278 1.735 1.380 1.00 64.45 H new ATOM 0 HB2 LYS A 51 -11.776 -0.751 0.729 1.00 64.34 H new ATOM 0 HB3 LYS A 51 -10.048 -0.978 0.913 1.00 64.34 H new ATOM 0 HG2 LYS A 51 -11.823 0.120 3.130 1.00 12.41 H new ATOM 0 HG3 LYS A 51 -11.492 -1.588 2.924 1.00 12.41 H new ATOM 0 HD2 LYS A 51 -9.011 -1.066 3.167 1.00 15.11 H new ATOM 0 HD3 LYS A 51 -9.446 0.589 3.543 1.00 15.11 H new ATOM 0 HE2 LYS A 51 -9.106 -0.577 5.639 1.00 72.33 H new ATOM 0 HE3 LYS A 51 -10.819 -0.242 5.487 1.00 72.33 H new ATOM 0 HZ1 LYS A 51 -10.279 -2.519 6.264 1.00 41.22 H new ATOM 0 HZ2 LYS A 51 -11.243 -2.493 4.865 1.00 41.22 H new ATOM 0 HZ3 LYS A 51 -9.586 -2.849 4.749 1.00 41.22 H new ATOM 811 N VAL A 52 -8.966 2.542 1.763 1.00 25.14 N ATOM 812 CA VAL A 52 -7.666 3.178 1.985 1.00 3.14 C ATOM 813 C VAL A 52 -6.948 2.435 3.111 1.00 23.15 C ATOM 814 O VAL A 52 -7.491 2.312 4.214 1.00 72.03 O ATOM 815 CB VAL A 52 -7.821 4.701 2.363 1.00 2.12 C ATOM 816 CG1 VAL A 52 -6.441 5.384 2.514 1.00 60.01 C ATOM 817 CG2 VAL A 52 -8.689 5.438 1.319 1.00 40.41 C ATOM 0 H VAL A 52 -9.710 2.941 2.335 1.00 25.14 H new ATOM 0 HA VAL A 52 -7.088 3.127 1.062 1.00 3.14 H new ATOM 0 HB VAL A 52 -8.326 4.757 3.327 1.00 2.12 H new ATOM 0 HG11 VAL A 52 -6.581 6.433 2.775 1.00 60.01 H new ATOM 0 HG12 VAL A 52 -5.873 4.887 3.301 1.00 60.01 H new ATOM 0 HG13 VAL A 52 -5.895 5.314 1.573 1.00 60.01 H new ATOM 0 HG21 VAL A 52 -8.783 6.487 1.599 1.00 40.41 H new ATOM 0 HG22 VAL A 52 -8.219 5.365 0.338 1.00 40.41 H new ATOM 0 HG23 VAL A 52 -9.679 4.982 1.282 1.00 40.41 H new ATOM 827 N ILE A 53 -5.755 1.905 2.814 1.00 61.31 N ATOM 828 CA ILE A 53 -4.917 1.200 3.796 1.00 2.35 C ATOM 829 C ILE A 53 -3.522 1.857 3.811 1.00 12.33 C ATOM 830 O ILE A 53 -3.069 2.386 2.793 1.00 71.02 O ATOM 831 CB ILE A 53 -4.802 -0.348 3.477 1.00 13.32 C ATOM 832 CG1 ILE A 53 -4.031 -0.621 2.145 1.00 42.32 C ATOM 833 CG2 ILE A 53 -6.207 -1.002 3.424 1.00 21.34 C ATOM 834 CD1 ILE A 53 -3.834 -2.089 1.793 1.00 2.25 C ATOM 0 H ILE A 53 -5.341 1.952 1.883 1.00 61.31 H new ATOM 0 HA ILE A 53 -5.383 1.282 4.778 1.00 2.35 H new ATOM 0 HB ILE A 53 -4.228 -0.798 4.287 1.00 13.32 H new ATOM 0 HG12 ILE A 53 -4.568 -0.138 1.329 1.00 42.32 H new ATOM 0 HG13 ILE A 53 -3.052 -0.145 2.208 1.00 42.32 H new ATOM 0 HG21 ILE A 53 -6.106 -2.065 3.204 1.00 21.34 H new ATOM 0 HG22 ILE A 53 -6.703 -0.877 4.386 1.00 21.34 H new ATOM 0 HG23 ILE A 53 -6.801 -0.525 2.645 1.00 21.34 H new ATOM 0 HD11 ILE A 53 -3.289 -2.168 0.852 1.00 2.25 H new ATOM 0 HD12 ILE A 53 -3.266 -2.580 2.584 1.00 2.25 H new ATOM 0 HD13 ILE A 53 -4.806 -2.572 1.691 1.00 2.25 H new ATOM 846 N CYS A 54 -2.878 1.864 4.977 1.00 63.20 N ATOM 847 CA CYS A 54 -1.497 2.337 5.142 1.00 71.00 C ATOM 848 C CYS A 54 -0.698 1.222 5.827 1.00 15.13 C ATOM 849 O CYS A 54 -1.032 0.805 6.940 1.00 23.11 O ATOM 850 CB CYS A 54 -1.477 3.637 5.971 1.00 51.11 C ATOM 851 SG CYS A 54 -2.407 3.512 7.534 1.00 74.13 S ATOM 0 H CYS A 54 -3.302 1.539 5.846 1.00 63.20 H new ATOM 0 HA CYS A 54 -1.047 2.565 4.176 1.00 71.00 H new ATOM 0 HB2 CYS A 54 -0.443 3.903 6.192 1.00 51.11 H new ATOM 0 HB3 CYS A 54 -1.893 4.447 5.373 1.00 51.11 H new ATOM 856 N VAL A 55 0.328 0.720 5.130 1.00 23.22 N ATOM 857 CA VAL A 55 1.127 -0.434 5.574 1.00 61.33 C ATOM 858 C VAL A 55 2.608 -0.049 5.639 1.00 72.51 C ATOM 859 O VAL A 55 3.014 0.994 5.094 1.00 21.04 O ATOM 860 CB VAL A 55 0.939 -1.675 4.612 1.00 44.14 C ATOM 861 CG1 VAL A 55 -0.540 -2.115 4.564 1.00 22.01 C ATOM 862 CG2 VAL A 55 1.476 -1.388 3.184 1.00 55.05 C ATOM 0 H VAL A 55 0.631 1.104 4.235 1.00 23.22 H new ATOM 0 HA VAL A 55 0.778 -0.720 6.566 1.00 61.33 H new ATOM 0 HB VAL A 55 1.529 -2.494 5.022 1.00 44.14 H new ATOM 0 HG11 VAL A 55 -0.644 -2.970 3.896 1.00 22.01 H new ATOM 0 HG12 VAL A 55 -0.869 -2.395 5.565 1.00 22.01 H new ATOM 0 HG13 VAL A 55 -1.153 -1.292 4.197 1.00 22.01 H new ATOM 0 HG21 VAL A 55 1.327 -2.266 2.556 1.00 55.05 H new ATOM 0 HG22 VAL A 55 0.939 -0.541 2.757 1.00 55.05 H new ATOM 0 HG23 VAL A 55 2.539 -1.155 3.235 1.00 55.05 H new ATOM 872 N ASN A 56 3.395 -0.890 6.326 1.00 5.13 N ATOM 873 CA ASN A 56 4.858 -0.735 6.415 1.00 5.34 C ATOM 874 C ASN A 56 5.513 -1.078 5.061 1.00 45.44 C ATOM 875 O ASN A 56 5.012 -1.957 4.349 1.00 72.44 O ATOM 876 CB ASN A 56 5.438 -1.643 7.533 1.00 2.45 C ATOM 877 CG ASN A 56 4.852 -1.314 8.906 1.00 1.24 C ATOM 878 OD1 ASN A 56 3.837 -1.887 9.306 1.00 3.44 O ATOM 879 ND2 ASN A 56 5.453 -0.375 9.625 1.00 30.33 N ATOM 0 H ASN A 56 3.037 -1.697 6.836 1.00 5.13 H new ATOM 0 HA ASN A 56 5.079 0.303 6.663 1.00 5.34 H new ATOM 0 HB2 ASN A 56 5.234 -2.687 7.293 1.00 2.45 H new ATOM 0 HB3 ASN A 56 6.522 -1.529 7.566 1.00 2.45 H new ATOM 0 HD21 ASN A 56 5.076 -0.110 10.535 1.00 30.33 H new ATOM 0 HD22 ASN A 56 6.292 0.082 9.268 1.00 30.33 H new ATOM 886 N PRO A 57 6.662 -0.408 4.688 1.00 61.04 N ATOM 887 CA PRO A 57 7.397 -0.696 3.415 1.00 73.34 C ATOM 888 C PRO A 57 7.997 -2.123 3.355 1.00 60.14 C ATOM 889 O PRO A 57 8.475 -2.555 2.300 1.00 61.44 O ATOM 890 CB PRO A 57 8.502 0.402 3.384 1.00 65.11 C ATOM 891 CG PRO A 57 8.691 0.806 4.819 1.00 74.11 C ATOM 892 CD PRO A 57 7.317 0.700 5.450 1.00 40.02 C ATOM 0 HA PRO A 57 6.735 -0.670 2.550 1.00 73.34 H new ATOM 0 HB2 PRO A 57 9.428 0.017 2.957 1.00 65.11 H new ATOM 0 HB3 PRO A 57 8.197 1.251 2.772 1.00 65.11 H new ATOM 0 HG2 PRO A 57 9.405 0.153 5.320 1.00 74.11 H new ATOM 0 HG3 PRO A 57 9.081 1.821 4.894 1.00 74.11 H new ATOM 0 HD2 PRO A 57 7.381 0.471 6.514 1.00 40.02 H new ATOM 0 HD3 PRO A 57 6.761 1.633 5.358 1.00 40.02 H new ATOM 900 N ARG A 58 7.957 -2.840 4.493 1.00 42.33 N ATOM 901 CA ARG A 58 8.451 -4.225 4.613 1.00 52.02 C ATOM 902 C ARG A 58 7.303 -5.229 4.833 1.00 32.44 C ATOM 903 O ARG A 58 7.514 -6.302 5.403 1.00 5.44 O ATOM 904 CB ARG A 58 9.480 -4.290 5.768 1.00 61.22 C ATOM 905 CG ARG A 58 10.774 -3.484 5.515 1.00 73.35 C ATOM 906 CD ARG A 58 11.722 -3.515 6.721 1.00 23.21 C ATOM 907 NE ARG A 58 11.139 -2.883 7.918 1.00 22.20 N ATOM 908 CZ ARG A 58 11.840 -2.260 8.878 1.00 65.32 C ATOM 909 NH1 ARG A 58 13.170 -2.162 8.807 1.00 32.53 N ATOM 910 NH2 ARG A 58 11.203 -1.717 9.900 1.00 73.11 N ATOM 0 H ARG A 58 7.577 -2.471 5.364 1.00 42.33 H new ATOM 0 HA ARG A 58 8.932 -4.509 3.677 1.00 52.02 H new ATOM 0 HB2 ARG A 58 9.009 -3.922 6.679 1.00 61.22 H new ATOM 0 HB3 ARG A 58 9.744 -5.333 5.945 1.00 61.22 H new ATOM 0 HG2 ARG A 58 11.287 -3.888 4.642 1.00 73.35 H new ATOM 0 HG3 ARG A 58 10.517 -2.450 5.284 1.00 73.35 H new ATOM 0 HD2 ARG A 58 11.979 -4.549 6.950 1.00 23.21 H new ATOM 0 HD3 ARG A 58 12.650 -3.006 6.462 1.00 23.21 H new ATOM 0 HE ARG A 58 10.125 -2.922 8.025 1.00 22.20 H new ATOM 0 HH11 ARG A 58 13.669 -2.564 8.014 1.00 32.53 H new ATOM 0 HH12 ARG A 58 13.686 -1.685 9.546 1.00 32.53 H new ATOM 0 HH21 ARG A 58 10.186 -1.773 9.955 1.00 73.11 H new ATOM 0 HH22 ARG A 58 11.728 -1.242 10.634 1.00 73.11 H new ATOM 924 N ALA A 59 6.088 -4.891 4.369 1.00 22.14 N ATOM 925 CA ALA A 59 4.979 -5.864 4.302 1.00 12.15 C ATOM 926 C ALA A 59 5.291 -6.898 3.180 1.00 21.53 C ATOM 927 O ALA A 59 5.672 -6.511 2.070 1.00 50.31 O ATOM 928 CB ALA A 59 3.642 -5.129 4.082 1.00 40.53 C ATOM 0 H ALA A 59 5.847 -3.957 4.036 1.00 22.14 H new ATOM 0 HA ALA A 59 4.882 -6.406 5.242 1.00 12.15 H new ATOM 0 HB1 ALA A 59 2.831 -5.856 4.034 1.00 40.53 H new ATOM 0 HB2 ALA A 59 3.465 -4.441 4.909 1.00 40.53 H new ATOM 0 HB3 ALA A 59 3.684 -4.570 3.147 1.00 40.53 H new ATOM 934 N LYS A 60 5.150 -8.204 3.499 1.00 65.11 N ATOM 935 CA LYS A 60 5.650 -9.324 2.657 1.00 33.12 C ATOM 936 C LYS A 60 4.985 -9.370 1.264 1.00 60.41 C ATOM 937 O LYS A 60 5.676 -9.489 0.243 1.00 62.35 O ATOM 938 CB LYS A 60 5.461 -10.681 3.392 1.00 64.53 C ATOM 939 CG LYS A 60 6.199 -10.777 4.750 1.00 44.21 C ATOM 940 CD LYS A 60 6.007 -12.155 5.437 1.00 71.33 C ATOM 941 CE LYS A 60 6.621 -13.320 4.632 1.00 53.02 C ATOM 942 NZ LYS A 60 6.481 -14.634 5.325 1.00 44.01 N ATOM 0 H LYS A 60 4.684 -8.517 4.351 1.00 65.11 H new ATOM 0 HA LYS A 60 6.713 -9.145 2.494 1.00 33.12 H new ATOM 0 HB2 LYS A 60 4.396 -10.846 3.558 1.00 64.53 H new ATOM 0 HB3 LYS A 60 5.811 -11.484 2.744 1.00 64.53 H new ATOM 0 HG2 LYS A 60 7.263 -10.598 4.595 1.00 44.21 H new ATOM 0 HG3 LYS A 60 5.837 -9.991 5.413 1.00 44.21 H new ATOM 0 HD2 LYS A 60 6.460 -12.127 6.428 1.00 71.33 H new ATOM 0 HD3 LYS A 60 4.942 -12.339 5.578 1.00 71.33 H new ATOM 0 HE2 LYS A 60 6.139 -13.375 3.656 1.00 53.02 H new ATOM 0 HE3 LYS A 60 7.677 -13.117 4.455 1.00 53.02 H new ATOM 0 HZ1 LYS A 60 6.909 -15.381 4.742 1.00 44.01 H new ATOM 0 HZ2 LYS A 60 6.963 -14.594 6.246 1.00 44.01 H new ATOM 0 HZ3 LYS A 60 5.473 -14.844 5.471 1.00 44.01 H new ATOM 956 N TRP A 61 3.641 -9.270 1.227 1.00 14.34 N ATOM 957 CA TRP A 61 2.872 -9.275 -0.042 1.00 42.03 C ATOM 958 C TRP A 61 3.114 -7.995 -0.864 1.00 22.31 C ATOM 959 O TRP A 61 2.942 -8.000 -2.080 1.00 32.05 O ATOM 960 CB TRP A 61 1.352 -9.498 0.220 1.00 4.14 C ATOM 961 CG TRP A 61 0.732 -8.576 1.264 1.00 22.44 C ATOM 962 CD1 TRP A 61 0.512 -8.874 2.579 1.00 32.42 C ATOM 963 CD2 TRP A 61 0.264 -7.220 1.083 1.00 74.23 C ATOM 964 NE1 TRP A 61 -0.064 -7.808 3.215 1.00 14.04 N ATOM 965 CE2 TRP A 61 -0.216 -6.785 2.328 1.00 44.55 C ATOM 966 CE3 TRP A 61 0.207 -6.334 -0.003 1.00 51.13 C ATOM 967 CZ2 TRP A 61 -0.761 -5.522 2.517 1.00 24.12 C ATOM 968 CZ3 TRP A 61 -0.318 -5.072 0.187 1.00 5.32 C ATOM 969 CH2 TRP A 61 -0.795 -4.672 1.444 1.00 4.21 C ATOM 0 H TRP A 61 3.061 -9.184 2.062 1.00 14.34 H new ATOM 0 HA TRP A 61 3.236 -10.113 -0.636 1.00 42.03 H new ATOM 0 HB2 TRP A 61 0.815 -9.370 -0.720 1.00 4.14 H new ATOM 0 HB3 TRP A 61 1.201 -10.531 0.535 1.00 4.14 H new ATOM 0 HD1 TRP A 61 0.757 -9.815 3.049 1.00 32.42 H new ATOM 0 HE1 TRP A 61 -0.336 -7.783 4.198 1.00 14.04 H new ATOM 0 HE3 TRP A 61 0.569 -6.635 -0.975 1.00 51.13 H new ATOM 0 HZ2 TRP A 61 -1.146 -5.220 3.480 1.00 24.12 H new ATOM 0 HZ3 TRP A 61 -0.362 -4.383 -0.643 1.00 5.32 H new ATOM 0 HH2 TRP A 61 -1.196 -3.677 1.568 1.00 4.21 H new ATOM 980 N LEU A 62 3.508 -6.899 -0.181 1.00 50.54 N ATOM 981 CA LEU A 62 3.860 -5.627 -0.837 1.00 30.31 C ATOM 982 C LEU A 62 5.157 -5.788 -1.649 1.00 75.51 C ATOM 983 O LEU A 62 5.308 -5.157 -2.685 1.00 35.21 O ATOM 984 CB LEU A 62 4.021 -4.508 0.214 1.00 53.40 C ATOM 985 CG LEU A 62 4.458 -3.099 -0.324 1.00 12.44 C ATOM 986 CD1 LEU A 62 3.364 -2.451 -1.198 1.00 42.23 C ATOM 987 CD2 LEU A 62 4.873 -2.169 0.828 1.00 13.54 C ATOM 0 H LEU A 62 3.590 -6.873 0.835 1.00 50.54 H new ATOM 0 HA LEU A 62 3.054 -5.351 -1.517 1.00 30.31 H new ATOM 0 HB2 LEU A 62 3.072 -4.394 0.739 1.00 53.40 H new ATOM 0 HB3 LEU A 62 4.755 -4.835 0.950 1.00 53.40 H new ATOM 0 HG LEU A 62 5.329 -3.254 -0.961 1.00 12.44 H new ATOM 0 HD11 LEU A 62 3.708 -1.478 -1.549 1.00 42.23 H new ATOM 0 HD12 LEU A 62 3.155 -3.093 -2.054 1.00 42.23 H new ATOM 0 HD13 LEU A 62 2.456 -2.324 -0.609 1.00 42.23 H new ATOM 0 HD21 LEU A 62 5.170 -1.201 0.425 1.00 13.54 H new ATOM 0 HD22 LEU A 62 4.032 -2.036 1.509 1.00 13.54 H new ATOM 0 HD23 LEU A 62 5.711 -2.610 1.368 1.00 13.54 H new ATOM 999 N GLN A 63 6.073 -6.660 -1.172 1.00 22.33 N ATOM 1000 CA GLN A 63 7.342 -6.965 -1.871 1.00 40.24 C ATOM 1001 C GLN A 63 7.086 -7.638 -3.245 1.00 71.55 C ATOM 1002 O GLN A 63 7.932 -7.563 -4.134 1.00 5.53 O ATOM 1003 CB GLN A 63 8.257 -7.840 -0.974 1.00 22.00 C ATOM 1004 CG GLN A 63 8.709 -7.148 0.337 1.00 53.11 C ATOM 1005 CD GLN A 63 9.617 -8.017 1.220 1.00 31.24 C ATOM 1006 OE1 GLN A 63 9.515 -9.247 1.232 1.00 52.44 O ATOM 1007 NE2 GLN A 63 10.503 -7.386 1.977 1.00 24.25 N ATOM 0 H GLN A 63 5.955 -7.170 -0.296 1.00 22.33 H new ATOM 0 HA GLN A 63 7.856 -6.024 -2.067 1.00 40.24 H new ATOM 0 HB2 GLN A 63 7.729 -8.760 -0.723 1.00 22.00 H new ATOM 0 HB3 GLN A 63 9.141 -8.126 -1.545 1.00 22.00 H new ATOM 0 HG2 GLN A 63 9.236 -6.227 0.087 1.00 53.11 H new ATOM 0 HG3 GLN A 63 7.826 -6.865 0.910 1.00 53.11 H new ATOM 0 HE21 GLN A 63 10.566 -6.368 1.948 1.00 24.25 H new ATOM 0 HE22 GLN A 63 11.122 -7.918 2.589 1.00 24.25 H new ATOM 1016 N ARG A 64 5.904 -8.282 -3.396 1.00 51.31 N ATOM 1017 CA ARG A 64 5.415 -8.797 -4.698 1.00 40.20 C ATOM 1018 C ARG A 64 5.042 -7.628 -5.629 1.00 3.05 C ATOM 1019 O ARG A 64 5.330 -7.664 -6.822 1.00 65.12 O ATOM 1020 CB ARG A 64 4.181 -9.720 -4.492 1.00 2.11 C ATOM 1021 CG ARG A 64 3.489 -10.201 -5.797 1.00 44.25 C ATOM 1022 CD ARG A 64 2.247 -11.072 -5.533 1.00 20.42 C ATOM 1023 NE ARG A 64 2.570 -12.292 -4.781 1.00 73.14 N ATOM 1024 CZ ARG A 64 1.743 -13.324 -4.568 1.00 43.31 C ATOM 1025 NH1 ARG A 64 0.497 -13.320 -5.039 1.00 11.31 N ATOM 1026 NH2 ARG A 64 2.181 -14.375 -3.887 1.00 50.31 N ATOM 0 H ARG A 64 5.264 -8.459 -2.621 1.00 51.31 H new ATOM 0 HA ARG A 64 6.215 -9.377 -5.158 1.00 40.20 H new ATOM 0 HB2 ARG A 64 4.493 -10.595 -3.922 1.00 2.11 H new ATOM 0 HB3 ARG A 64 3.447 -9.189 -3.885 1.00 2.11 H new ATOM 0 HG2 ARG A 64 3.198 -9.333 -6.389 1.00 44.25 H new ATOM 0 HG3 ARG A 64 4.204 -10.768 -6.393 1.00 44.25 H new ATOM 0 HD2 ARG A 64 1.510 -10.491 -4.979 1.00 20.42 H new ATOM 0 HD3 ARG A 64 1.789 -11.345 -6.484 1.00 20.42 H new ATOM 0 HE ARG A 64 3.508 -12.359 -4.386 1.00 73.14 H new ATOM 0 HH11 ARG A 64 0.156 -12.521 -5.573 1.00 11.31 H new ATOM 0 HH12 ARG A 64 -0.116 -14.116 -4.865 1.00 11.31 H new ATOM 0 HH21 ARG A 64 3.137 -14.391 -3.533 1.00 50.31 H new ATOM 0 HH22 ARG A 64 1.561 -15.167 -3.718 1.00 50.31 H new ATOM 1040 N LEU A 65 4.404 -6.589 -5.054 1.00 35.40 N ATOM 1041 CA LEU A 65 3.962 -5.383 -5.801 1.00 72.20 C ATOM 1042 C LEU A 65 5.181 -4.529 -6.206 1.00 73.11 C ATOM 1043 O LEU A 65 5.194 -3.914 -7.282 1.00 13.22 O ATOM 1044 CB LEU A 65 2.957 -4.539 -4.950 1.00 23.52 C ATOM 1045 CG LEU A 65 1.441 -4.972 -4.949 1.00 42.12 C ATOM 1046 CD1 LEU A 65 0.799 -4.824 -6.354 1.00 64.52 C ATOM 1047 CD2 LEU A 65 1.216 -6.402 -4.376 1.00 21.01 C ATOM 0 H LEU A 65 4.178 -6.557 -4.060 1.00 35.40 H new ATOM 0 HA LEU A 65 3.448 -5.708 -6.706 1.00 72.20 H new ATOM 0 HB2 LEU A 65 3.307 -4.545 -3.918 1.00 23.52 H new ATOM 0 HB3 LEU A 65 3.009 -3.507 -5.298 1.00 23.52 H new ATOM 0 HG LEU A 65 0.934 -4.283 -4.273 1.00 42.12 H new ATOM 0 HD11 LEU A 65 -0.246 -5.132 -6.311 1.00 64.52 H new ATOM 0 HD12 LEU A 65 0.857 -3.783 -6.673 1.00 64.52 H new ATOM 0 HD13 LEU A 65 1.334 -5.452 -7.066 1.00 64.52 H new ATOM 0 HD21 LEU A 65 0.153 -6.641 -4.402 1.00 21.01 H new ATOM 0 HD22 LEU A 65 1.766 -7.126 -4.978 1.00 21.01 H new ATOM 0 HD23 LEU A 65 1.571 -6.441 -3.346 1.00 21.01 H new ATOM 1059 N LEU A 66 6.199 -4.516 -5.327 1.00 50.22 N ATOM 1060 CA LEU A 66 7.476 -3.824 -5.571 1.00 12.04 C ATOM 1061 C LEU A 66 8.283 -4.572 -6.645 1.00 23.24 C ATOM 1062 O LEU A 66 8.938 -3.947 -7.483 1.00 44.12 O ATOM 1063 CB LEU A 66 8.305 -3.705 -4.260 1.00 70.33 C ATOM 1064 CG LEU A 66 7.632 -2.935 -3.071 1.00 60.13 C ATOM 1065 CD1 LEU A 66 8.564 -2.877 -1.839 1.00 3.44 C ATOM 1066 CD2 LEU A 66 7.168 -1.517 -3.490 1.00 0.11 C ATOM 0 H LEU A 66 6.158 -4.988 -4.423 1.00 50.22 H new ATOM 0 HA LEU A 66 7.258 -2.817 -5.926 1.00 12.04 H new ATOM 0 HB2 LEU A 66 8.550 -4.711 -3.919 1.00 70.33 H new ATOM 0 HB3 LEU A 66 9.247 -3.210 -4.496 1.00 70.33 H new ATOM 0 HG LEU A 66 6.741 -3.496 -2.789 1.00 60.13 H new ATOM 0 HD11 LEU A 66 8.068 -2.337 -1.033 1.00 3.44 H new ATOM 0 HD12 LEU A 66 8.794 -3.890 -1.509 1.00 3.44 H new ATOM 0 HD13 LEU A 66 9.488 -2.363 -2.105 1.00 3.44 H new ATOM 0 HD21 LEU A 66 6.707 -1.018 -2.637 1.00 0.11 H new ATOM 0 HD22 LEU A 66 8.027 -0.938 -3.828 1.00 0.11 H new ATOM 0 HD23 LEU A 66 6.442 -1.596 -4.299 1.00 0.11 H new ATOM 1078 N ARG A 67 8.211 -5.924 -6.598 1.00 43.50 N ATOM 1079 CA ARG A 67 8.817 -6.813 -7.608 1.00 53.01 C ATOM 1080 C ARG A 67 8.148 -6.586 -8.978 1.00 22.30 C ATOM 1081 O ARG A 67 8.811 -6.489 -10.000 1.00 15.23 O ATOM 1082 CB ARG A 67 8.666 -8.305 -7.169 1.00 73.30 C ATOM 1083 CG ARG A 67 9.424 -9.344 -8.042 1.00 41.12 C ATOM 1084 CD ARG A 67 10.949 -9.291 -7.849 1.00 73.01 C ATOM 1085 NE ARG A 67 11.317 -9.531 -6.440 1.00 75.23 N ATOM 1086 CZ ARG A 67 12.485 -9.210 -5.863 1.00 41.30 C ATOM 1087 NH1 ARG A 67 13.451 -8.620 -6.551 1.00 65.05 N ATOM 1088 NH2 ARG A 67 12.680 -9.495 -4.583 1.00 3.11 N ATOM 0 H ARG A 67 7.728 -6.427 -5.854 1.00 43.50 H new ATOM 0 HA ARG A 67 9.879 -6.582 -7.694 1.00 53.01 H new ATOM 0 HB2 ARG A 67 9.014 -8.399 -6.140 1.00 73.30 H new ATOM 0 HB3 ARG A 67 7.606 -8.560 -7.171 1.00 73.30 H new ATOM 0 HG2 ARG A 67 9.067 -10.345 -7.799 1.00 41.12 H new ATOM 0 HG3 ARG A 67 9.190 -9.168 -9.092 1.00 41.12 H new ATOM 0 HD2 ARG A 67 11.425 -10.038 -8.484 1.00 73.01 H new ATOM 0 HD3 ARG A 67 11.325 -8.318 -8.165 1.00 73.01 H new ATOM 0 HE ARG A 67 10.618 -9.983 -5.850 1.00 75.23 H new ATOM 0 HH11 ARG A 67 13.314 -8.402 -7.538 1.00 65.05 H new ATOM 0 HH12 ARG A 67 14.332 -8.384 -6.094 1.00 65.05 H new ATOM 0 HH21 ARG A 67 11.945 -9.955 -4.045 1.00 3.11 H new ATOM 0 HH22 ARG A 67 13.565 -9.255 -4.136 1.00 3.11 H new ATOM 1102 N HIS A 68 6.817 -6.423 -8.942 1.00 13.45 N ATOM 1103 CA HIS A 68 5.960 -6.270 -10.133 1.00 55.14 C ATOM 1104 C HIS A 68 6.365 -5.047 -10.986 1.00 31.52 C ATOM 1105 O HIS A 68 6.374 -5.111 -12.217 1.00 62.42 O ATOM 1106 CB HIS A 68 4.490 -6.129 -9.665 1.00 63.32 C ATOM 1107 CG HIS A 68 3.509 -5.852 -10.760 1.00 11.50 C ATOM 1108 ND1 HIS A 68 2.789 -4.682 -10.832 1.00 54.04 N ATOM 1109 CD2 HIS A 68 3.103 -6.603 -11.809 1.00 64.31 C ATOM 1110 CE1 HIS A 68 1.986 -4.726 -11.869 1.00 34.03 C ATOM 1111 NE2 HIS A 68 2.157 -5.879 -12.478 1.00 34.13 N ATOM 0 H HIS A 68 6.293 -6.393 -8.067 1.00 13.45 H new ATOM 0 HA HIS A 68 6.080 -7.151 -10.764 1.00 55.14 H new ATOM 0 HB2 HIS A 68 4.196 -7.047 -9.156 1.00 63.32 H new ATOM 0 HB3 HIS A 68 4.432 -5.325 -8.932 1.00 63.32 H new ATOM 0 HD2 HIS A 68 3.459 -7.589 -12.069 1.00 64.31 H new ATOM 0 HE1 HIS A 68 1.301 -3.948 -12.171 1.00 34.03 H new ATOM 0 HE2 HIS A 68 1.662 -6.184 -13.316 1.00 34.13 H new ATOM 1120 N VAL A 69 6.696 -3.941 -10.304 1.00 64.23 N ATOM 1121 CA VAL A 69 6.981 -2.647 -10.970 1.00 32.20 C ATOM 1122 C VAL A 69 8.456 -2.530 -11.421 1.00 11.42 C ATOM 1123 O VAL A 69 8.782 -1.645 -12.225 1.00 34.43 O ATOM 1124 CB VAL A 69 6.597 -1.410 -10.062 1.00 73.13 C ATOM 1125 CG1 VAL A 69 5.095 -1.427 -9.693 1.00 53.33 C ATOM 1126 CG2 VAL A 69 7.481 -1.312 -8.793 1.00 2.23 C ATOM 0 H VAL A 69 6.775 -3.910 -9.288 1.00 64.23 H new ATOM 0 HA VAL A 69 6.351 -2.629 -11.859 1.00 32.20 H new ATOM 0 HB VAL A 69 6.790 -0.516 -10.654 1.00 73.13 H new ATOM 0 HG11 VAL A 69 4.864 -0.564 -9.069 1.00 53.33 H new ATOM 0 HG12 VAL A 69 4.496 -1.387 -10.603 1.00 53.33 H new ATOM 0 HG13 VAL A 69 4.865 -2.342 -9.147 1.00 53.33 H new ATOM 0 HG21 VAL A 69 7.177 -0.447 -8.204 1.00 2.23 H new ATOM 0 HG22 VAL A 69 7.363 -2.217 -8.197 1.00 2.23 H new ATOM 0 HG23 VAL A 69 8.526 -1.204 -9.085 1.00 2.23 H new ATOM 1136 N GLN A 70 9.340 -3.419 -10.910 1.00 33.30 N ATOM 1137 CA GLN A 70 10.792 -3.373 -11.216 1.00 54.21 C ATOM 1138 C GLN A 70 11.211 -4.505 -12.187 1.00 4.31 C ATOM 1139 O GLN A 70 12.210 -4.371 -12.898 1.00 5.25 O ATOM 1140 CB GLN A 70 11.632 -3.424 -9.892 1.00 14.04 C ATOM 1141 CG GLN A 70 11.567 -4.762 -9.091 1.00 43.01 C ATOM 1142 CD GLN A 70 12.799 -5.687 -9.173 1.00 70.21 C ATOM 1143 OE1 GLN A 70 13.080 -6.438 -8.240 1.00 51.12 O ATOM 1144 NE2 GLN A 70 13.528 -5.667 -10.270 1.00 61.55 N ATOM 0 H GLN A 70 9.074 -4.178 -10.283 1.00 33.30 H new ATOM 0 HA GLN A 70 10.997 -2.428 -11.720 1.00 54.21 H new ATOM 0 HB2 GLN A 70 12.674 -3.222 -10.139 1.00 14.04 H new ATOM 0 HB3 GLN A 70 11.296 -2.617 -9.241 1.00 14.04 H new ATOM 0 HG2 GLN A 70 11.393 -4.521 -8.042 1.00 43.01 H new ATOM 0 HG3 GLN A 70 10.699 -5.323 -9.437 1.00 43.01 H new ATOM 0 HE21 GLN A 70 13.282 -5.038 -11.035 1.00 61.55 H new ATOM 0 HE22 GLN A 70 14.339 -6.280 -10.355 1.00 61.55 H new